smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1cn[n-]c(=S)n1N=Cc1cc(Br)c([O-])c(Br)c1[O-]	ZINC000009083047	571219622	/nfs/dbraw/zinc/21/96/22/571219622.db2.gz	VYXNJRLHUCAYRH-JLZUIIAYSA-N	-3	3	422.058	2.119	50	30		HEEAHL
N#CCCN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1	ZINC000032961665	526460968	/nfs/dbraw/zinc/46/09/68/526460968.db2.gz	OGFBWMPEHQJANL-UHFFFAOYSA-N	-2	3	414.487	2.221	50	30		HEEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3ccc(OC)cc23)CC1	ZINC000036370069	518604297	/nfs/dbraw/zinc/60/42/97/518604297.db2.gz	GDWBQPZDPJHWJQ-OAQYLSRUSA-N	-2	3	415.490	2.444	50	30	biogenic	HEEAHL
O=C([O-])c1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1	ZINC000018200424	560782949	/nfs/dbraw/zinc/78/29/49/560782949.db2.gz	DOXRGRFTMPVVJG-MLGOLLRUSA-N	-2	3	419.393	2.313	50	30		HEEAHL
C=CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OCC)c2)C(=O)[N-]C1=S	ZINC000001201223	569006544	/nfs/dbraw/zinc/00/65/44/569006544.db2.gz	JVCCBYLZIOGPFE-POHAHGRESA-N	-2	3	411.277	2.366	50	30		HEEAHL
Cc1nnc(=O)[n-]c1NN=Cc1cc(Br)c([O-])c(Br)c1	ZINC000003946849	568871531	/nfs/dbraw/zinc/87/15/31/568871531.db2.gz	NKJOMANULUNTAU-LNKIKWGQSA-N	-2	3	403.034	2.150	50	30		HEEAHL
O=C1[N-]C(C(F)(F)F)(C(F)(F)F)c2c(=O)[n-]c(=O)n(-c3ccccc3F)c2N1	ZINC000008445428	557790226	/nfs/dbraw/zinc/79/02/26/557790226.db2.gz	LWXLHBOXVJLIFB-UHFFFAOYSA-N	-2	3	412.221	2.120	50	30		HEEAHL
O=C(C[C@H]1N=C(NN=Cc2ccccc2[O-])N=C1[O-])Nc1cccc(C(F)(F)F)c1	ZINC000071281679	571290718	/nfs/dbraw/zinc/29/07/18/571290718.db2.gz	DRWBSYFTBAJTFQ-LOLZCCBGSA-N	-2	3	419.363	2.218	50	30		HEEAHL
O=C([O-])c1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1	ZINC000018200426	560782979	/nfs/dbraw/zinc/78/29/79/560782979.db2.gz	DOXRGRFTMPVVJG-WBMJQRKESA-N	-2	3	419.393	2.313	50	30		HEEAHL
Cc1ccccc1-n1c([O-])c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c(=O)[n-]c1=S	ZINC000016309575	569031278	/nfs/dbraw/zinc/03/12/78/569031278.db2.gz	WKHMNSNUCATYOO-ZHZULCJRSA-N	-3	3	418.456	2.298	50	30		HEEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3ccc(OC)cc23)CC1	ZINC000036370068	518607347	/nfs/dbraw/zinc/60/73/47/518607347.db2.gz	GDWBQPZDPJHWJQ-NRFANRHFSA-N	-2	3	415.490	2.444	50	30	biogenic	HEEAHL
Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ncccc3C#N)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036357460	569148937	/nfs/dbraw/zinc/14/89/37/569148937.db2.gz	SNSKSKXFGBVBLS-IBGZPJMESA-N	-2	3	419.441	2.091	50	30		HEEAHL
COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc([O-])cc3O)cc2)nn1	ZINC000095346050	568599992	/nfs/dbraw/zinc/59/99/92/568599992.db2.gz	CMZLGDPOKDGDBN-YBFXNURJSA-N	-2	3	400.416	2.448	50	30		HEEAHL
COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(O)cc3[O-])cc2)nn1	ZINC000095346050	568599995	/nfs/dbraw/zinc/59/99/95/568599995.db2.gz	CMZLGDPOKDGDBN-YBFXNURJSA-N	-2	3	400.416	2.448	50	30		HEEAHL
N=C(NN=Cc1ccccc1[O-])S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000100698660	559257260	/nfs/dbraw/zinc/25/72/60/559257260.db2.gz	YBYXJPVZWBBYKD-SBUZPKSBSA-N	-2	3	412.427	2.014	50	30		HEEAHL
Cn1cc([C@H](C(=O)[O-])N2CCN(c3ncccc3C#N)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036357461	569148959	/nfs/dbraw/zinc/14/89/59/569148959.db2.gz	SNSKSKXFGBVBLS-LJQANCHMSA-N	-2	3	419.441	2.091	50	30		HEEAHL
CC(=N[N-]c1nc([O-])c(CC(=O)Nc2ccc(C(=O)[O-])cc2)s1)c1ccco1	ZINC000033678375	518450953	/nfs/dbraw/zinc/45/09/53/518450953.db2.gz	PGJMXSBUTIYJMV-YYLUKMIBSA-N	-3	3	400.416	2.318	50	30		HEEAHL
O=C([O-])c1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1	ZINC000018200428	560782993	/nfs/dbraw/zinc/78/29/93/560782993.db2.gz	DOXRGRFTMPVVJG-BLLLJJGKSA-N	-2	3	419.393	2.313	50	30		HEEAHL
Cc1nnc(=O)[n-]c1NN=Cc1cc(Br)cc(Br)c1[O-]	ZINC000003947096	568839082	/nfs/dbraw/zinc/83/90/82/568839082.db2.gz	DDIOHSWBQXZHTQ-LNKIKWGQSA-N	-2	3	403.034	2.150	50	30		HEEAHL
O=C([O-])c1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1	ZINC000018200429	560783099	/nfs/dbraw/zinc/78/30/99/560783099.db2.gz	DOXRGRFTMPVVJG-LRDDRELGSA-N	-2	3	419.393	2.313	50	30		HEEAHL
CCCCNC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000004701807	557583857	/nfs/dbraw/zinc/58/38/57/557583857.db2.gz	STVGNZGIBGAQOT-UHFFFAOYSA-N	-2	3	411.505	2.480	50	30		HEEAHL
CCCCNC([O-])=NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000004701807	557583858	/nfs/dbraw/zinc/58/38/58/557583858.db2.gz	STVGNZGIBGAQOT-UHFFFAOYSA-N	-2	3	411.505	2.480	50	30		HEEAHL
N=C(NN=Cc1ccccc1[O-])S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000022611707	526825579	/nfs/dbraw/zinc/82/55/79/526825579.db2.gz	YBYXJPVZWBBYKD-LKKXKRCMSA-N	-2	3	412.427	2.014	50	30		HEEAHL
C=CCn1c([O-])c([C@@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(=O)[n-]c1=S	ZINC000100749327	559262367	/nfs/dbraw/zinc/26/23/67/559262367.db2.gz	FUXUWQWUSXYEDD-KRWDZBQOSA-N	-2	3	417.487	2.309	50	30	biogenic	HEEAHL
O=S(=O)([O-])c1cc([O-])c2c(c1)cc(S(=O)(=O)[O-])cc2/N=C/c1ccccc1[O-]	ZINC000001569576	557272891	/nfs/dbraw/zinc/27/28/91/557272891.db2.gz	DUCCKQSNXPFEGT-GIJQJNRQSA-N	-4	3	423.424	2.495	50	30	in-vitro	HEEAHL
C=CCn1c([O-])c([C@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(=O)[n-]c1=S	ZINC000100749326	559262290	/nfs/dbraw/zinc/26/22/90/559262290.db2.gz	FUXUWQWUSXYEDD-QGZVFWFLSA-N	-2	3	417.487	2.309	50	30	biogenic	HEEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(OC)cc23)CC1	ZINC000036358156	518606506	/nfs/dbraw/zinc/60/65/06/518606506.db2.gz	DJHOLLANLZEQGN-FQEVSTJZSA-N	-2	3	401.463	2.054	50	30		HEEAHL
N#CCCN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1	ZINC000036366117	526460753	/nfs/dbraw/zinc/46/07/53/526460753.db2.gz	XYJATLUYYJSUGS-SFHVURJKSA-N	-2	3	404.854	2.036	50	30		HEEAHL
N#CCCN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1	ZINC000036366118	526460423	/nfs/dbraw/zinc/46/04/23/526460423.db2.gz	XYJATLUYYJSUGS-GOSISDBHSA-N	-2	3	404.854	2.036	50	30		HEEAHL
COc1ccc(Cc2n[n-]c(N/N=C(\C)c3ccc(O)cc3[O-])nc2=O)cc1OC	ZINC000006681456	569089200	/nfs/dbraw/zinc/08/92/00/569089200.db2.gz	FAEDNKPMUHKSFH-SSDVNMTOSA-N	-2	3	411.418	2.020	50	30		HEEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(OC)cc23)CC1	ZINC000036358157	518605065	/nfs/dbraw/zinc/60/50/65/518605065.db2.gz	DJHOLLANLZEQGN-HXUWFJFHSA-N	-2	3	401.463	2.054	50	30		HEEAHL
Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ncccc3C#N)CC2)c2ccc(C(=O)[O-])cc21	ZINC000036360891	569151983	/nfs/dbraw/zinc/15/19/83/569151983.db2.gz	PMMJOTNVMOMXBG-IBGZPJMESA-N	-2	3	419.441	2.091	50	30		HEEAHL
CC(=N[N-]c1nc([O-])c(CC(=O)Nc2ccc(C(=O)[O-])cc2)s1)c1ccco1	ZINC000033678374	518450504	/nfs/dbraw/zinc/45/05/04/518450504.db2.gz	PGJMXSBUTIYJMV-LKEIMFIWSA-N	-3	3	400.416	2.318	50	30		HEEAHL
Cn1cc([C@H](C(=O)[O-])N2CCN(c3ncccc3C#N)CC2)c2ccc(C(=O)[O-])cc21	ZINC000036360892	569152013	/nfs/dbraw/zinc/15/20/13/569152013.db2.gz	PMMJOTNVMOMXBG-LJQANCHMSA-N	-2	3	419.441	2.091	50	30		HEEAHL
O=C(C[C@@H]1N=C(NN=Cc2ccccc2[O-])N=C1[O-])Nc1cccc(C(F)(F)F)c1	ZINC000071281680	571290727	/nfs/dbraw/zinc/29/07/27/571290727.db2.gz	DRWBSYFTBAJTFQ-WUJFOHIQSA-N	-2	3	419.363	2.218	50	30		HEEAHL